1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C48H58N10O7S — CID 176700157

About 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176700157) has the molecular formula C48H58N10O7S and a molecular weight of 919.12 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176700157
• Molecular Formula: C48H58N10O7S
• Molecular Weight: 919.12 g/mol
• Exact Mass: 918.42
• IUPAC Name: 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CCOCCOCCN2CCC(Oc3cccc(-c4onc5ccc(-c6nn[nH]n6)cc45)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C48H58N10O7S/c1-31-43(66-30-50-31)33-12-10-32(11-13-33)29-49-46(60)40-9-6-19-58(40)47(61)44(48(2,3)4)51-41(59)18-23-62-25-26-63-24-22-57-20-16-36(17-21-57)64-37-8-5-7-34(27-37)42-38-28-35(45-52-55-56-53-45)14-15-39(38)54-65-42/h5,7-8,10-15,27-28,30,36,40,44H,6,9,16-26,29H2,1-4H3,(H,49,60)(H,51,59)(H,52,53,55,56)
• InChIKey: PTDUMBZCSKJXQK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 202.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.12
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176700157) is 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CCOCCOCCN2CCC(Oc3cccc(-c4onc5ccc(-c6nn[nH]n6)cc45)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PTDUMBZCSKJXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N10O7S/c1-31-43(66-30-50-31)33-12-10-32(11-13-33)29-49-46(60)40-9-6-19-58(40)47(61)44(48(2,3)4)51-41(59)18-23-62-25-26-63-24-22-57-20-16-36(17-21-57)64-37-8-5-7-34(27-37)42-38-28-35(45-52-55-56-53-45)14-15-39(38)54-65-42/h5,7-8,10-15,27-28,30,36,40,44H,6,9,16-26,29H2,1-4H3,(H,49,60)(H,51,59)(H,52,53,55,56).

What are the key properties of 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 919.12 g/mol, XLogP of 6.21, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176700157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).